MMsINC Database Search


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MMsINC code: MMs00686628

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H27NO4/c1-4-25-19-13-18(14-20(26-5-2)21(19)27-6-3)22(24)23-12-11-16-9-7-8-10-17(16)15-23/h7-10,13-14H,4-6,11-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.709 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.50956	SlogP: 4.34757	Reactive groups: 0

Topological Properties
Globularity: 0.196571	Sterimol/B1: 2.12358	Sterimol/B2: 3.05899	Sterimol/B3: 6.15682
Sterimol/B4: 11.4827	Sterimol/L: 14.905

Surface and Volume Properties
Accessible surface: 677.207	Positive charged surface: 470.642	Negative charged surface: 206.565	Volume: 370.125
Hydrophobic surface: 561.213	Hydrophilic surface: 115.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.